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Lecture
Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
This lecture covers the determination of potential energy surfaces in molecular dynamics simulations, including first-principles and empirical methods. It also discusses molecular force fields, limitations of empirical force fields, and the use of mixed quantum mechanical/molecular mechanical methods. The instructor explains the Car-Parrinello molecular dynamics approach and its applications in simulating complex chemical systems.